Simulation of Pulmonary Monolayers: a Scientific Video Game
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Simulation of Pulmonary Monolayers: a Scientific Video Game
Huang-Chin Hung
Division of Molecular MedicineOregon Health and Science University
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Alveolar Ventilation
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Alveoli and Pulmonary Monolayer
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Can I breath without Pulmonary Monolayers?
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•Major Lipids (~ 90%)
DPPC (~ 30%)
• Major Proteins (~10%)
What are Pulmonary Surfactants?
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How can Pulmonary Monolayers withstand high Surface Pressure?
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Pulmonary monolayers function in metastable state
Not in equilibrium state.Can withhold very high surface
pressure without collapsing.Very stable.Can be achieved by fast compressing
the monolayers.
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Procedures for MD simulation Input all parameters for all molecules Input coordinates for each atomMinimize the internal energyHeat up to desired temperatureRun simulation and collecting dataCompare simulation result with
experimental data.
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Molecular Structure of DPPC
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Constructing Monolayers
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Periodic Boundary Condition
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Control of Surface Pressure
Surface Tension 20C
-300
-200
-100
0
100
200
300
400
500
0 5 10 15 20 25 30
time (ps)
mN
/m
Surface Tension avg Tension
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Different stats of Pulmonary Monolayers
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What can we know from MD simulations?
Probability of atoms for 20 C, 20 dyne/cm
0
0.02
0.04
0.06
0.08
0.1
0.12
0.14
0.16
0.18
0 10 20 30 40 50
Distance from Center of Mass (A)
Pro
ba
bili
ty
head carbon of lipid tail middle carbon of lipid tail
first carbon of lipid tail nitrogen atom in head group
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What can we know from MD simulations?
Radial Distribution of End Carbon Atom
0
0.5
1
1.5
2
2.5
3
3.5
4
4.5
0 5 10 15 20 25
Distance between two atoms (A)
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SummaryPulmonary monolayers function in
metastable stat.Experimental result indicate the
formation of functional Pulmonary monolayer is a dynamic process
A better understanding of Pulmonary monolayers can be achieved from MD simulations.
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Acknowledgement Steve Hall Ph.D. MD.Vincent Schram. Ph.D.Wen Fei Yan Ph.D.